
     Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:13 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI), running on     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          60      60     20                  610      610     114
     Max          61      61     22                  613      613     115
     Sum         241     241     85                 2445     2445     459

        1 /   8 q-points for this run, from  1 to  1:
       N       xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000


     Calculation of q =    0.0000000   0.0000000   0.0000000

                                                                                

     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.5000  a.u.
     unit-cell volume          =     289.4063 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     kinetic-energy cut-off    =      16.0000  Ry
     charge density cut-off    =      64.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00


     celldm(1)=   10.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     As  74.9200   tau(    2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )

     25 Sym.Ops. (with q -> -q+G )


     G cutoff =  178.7306  (    611 G-vectors)     FFT grid: ( 20, 20, 20)
     number of k points=     2

     PseudoPot. # 1 for Al read from file:
     /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for As read from file:
     /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF
     MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1


     Electric field:
     Dielectric constant
     Born effective charges in two ways 


     Atomic displacements:
     There are   2 irreducible representations

     Representation     1      3 modes -T_2  G_15 P_4  To be done

     Representation     2      3 modes -T_2  G_15 P_4  Not done in this run

     Compute atoms:     2,



     Alpha used in Ewald sum =   0.7000
     PHONON       :     0.20s CPU         0.22s WALL


     Electric Fields Calculation

      iter #   1 total cpu time :     0.3 secs   av.it.:   6.0
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.326E-06

      iter #   2 total cpu time :     0.4 secs   av.it.:   9.3
      thresh= 1.152E-04 alpha_mix =  0.700 |ddv_scf|^2 =  6.508E-08

      iter #   3 total cpu time :     0.4 secs   av.it.:   9.3
      thresh= 2.551E-05 alpha_mix =  0.700 |ddv_scf|^2 =  6.400E-10

      iter #   4 total cpu time :     0.4 secs   av.it.:   9.8
      thresh= 2.530E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.108E-12

      iter #   5 total cpu time :     0.5 secs   av.it.:   8.8
      thresh= 1.763E-07 alpha_mix =  0.700 |ddv_scf|^2 =  1.544E-14

     End of electric fields calculation

          Dielectric constant in cartesian axis 

          (      13.742266399      -0.000000000       0.000000000 )
          (      -0.000000000      13.742266399      -0.000000000 )
          (       0.000000000      -0.000000000      13.742266399 )

          Effective charges (d Force / dE) in cartesian axis

           atom      1   Al 
      Ex  (        1.88294        0.00000        0.00000 )
      Ey  (        0.00000        1.88294       -0.00000 )
      Ez  (        0.00000       -0.00000        1.88294 )
           atom      2   As 
      Ex  (       -3.23358        0.00000        0.00000 )
      Ey  (        0.00000       -3.23358        0.00000 )
      Ez  (       -0.00000       -0.00000       -3.23358 )


     Representation #  1 modes #   1  2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     0.5 secs   av.it.:   5.7
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.661E-07

      iter #   2 total cpu time :     0.6 secs   av.it.:   9.7
      thresh= 6.827E-05 alpha_mix =  0.700 |ddv_scf|^2 =  2.268E-08

      iter #   3 total cpu time :     0.7 secs   av.it.:   9.7
      thresh= 1.506E-05 alpha_mix =  0.700 |ddv_scf|^2 =  3.805E-11

     Maximum CPU time exceeded

     max_seconds     =       0.50
     elapsed seconds =       0.51

     PHONON       :     0.55s CPU         0.66s WALL

     INITIALIZATION: 
     phq_setup    :      0.00s CPU      0.00s WALL (       1 calls)
     phq_init     :      0.04s CPU      0.04s WALL (       1 calls)

     phq_init     :      0.04s CPU      0.04s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       1 calls)
     init_us_1    :      0.01s CPU      0.01s WALL (       1 calls)

     DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
     solve_e      :      0.21s CPU      0.27s WALL (       1 calls)
     dielec       :      0.00s CPU      0.00s WALL (       1 calls)
     zstar_eu     :      0.01s CPU      0.01s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      0.00s CPU      0.00s WALL (       1 calls)
     phqscf       :      0.14s CPU      0.16s WALL (       1 calls)

     phqscf       :      0.14s CPU      0.16s WALL (       2 calls)
     solve_linter :      0.14s CPU      0.16s WALL (       1 calls)

     dynmat0      :      0.00s CPU      0.00s WALL (       1 calls)
     dynmat_us    :      0.00s CPU      0.00s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)

     dynmat_us    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :      0.14s CPU      0.16s WALL (       3 calls)
     solve_linter :      0.14s CPU      0.16s WALL (       2 calls)

     solve_linter :      0.14s CPU      0.16s WALL (       3 calls)
     dvqpsi_us    :      0.00s CPU      0.01s WALL (      18 calls)
     ortho        :      0.00s CPU      0.00s WALL (      54 calls)
     cgsolve      :      0.16s CPU      0.22s WALL (      54 calls)
     incdrhoscf   :      0.01s CPU      0.02s WALL (      48 calls)
     vpsifft      :      0.00s CPU      0.00s WALL (      12 calls)
     dv_of_drho   :      0.00s CPU      0.00s WALL (      24 calls)
     mix_pot      :      0.00s CPU      0.01s WALL (       8 calls)
     psymdvscf    :      0.07s CPU      0.07s WALL (       3 calls)

     dvqpsi_us    :      0.00s CPU      0.01s WALL (      18 calls)
     dvqpsi_us_on :      0.00s CPU      0.00s WALL (      18 calls)

     cgsolve      :      0.16s CPU      0.22s WALL (      54 calls)
     ch_psi       :      0.15s CPU      0.21s WALL (     620 calls)

     ch_psi       :      0.15s CPU      0.21s WALL (     620 calls)
     h_psiq       :      0.13s CPU      0.19s WALL (     620 calls)
     last         :      0.01s CPU      0.02s WALL (     620 calls)

     h_psiq       :      0.13s CPU      0.19s WALL (     620 calls)
     firstfft     :      0.05s CPU      0.08s WALL (    2179 calls)
     secondfft    :      0.06s CPU      0.08s WALL (    2179 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     620 calls)

     incdrhoscf   :      0.01s CPU      0.02s WALL (      48 calls)


      General routines
     calbec       :      0.01s CPU      0.01s WALL (    1266 calls)
     fft          :      0.00s CPU      0.00s WALL (      76 calls)
     ffts         :      0.00s CPU      0.00s WALL (      18 calls)
     fftw         :      0.13s CPU      0.17s WALL (    5174 calls)
     davcio       :      0.00s CPU      0.01s WALL (     256 calls)
     write_rec    :      0.01s CPU      0.01s WALL (       8 calls)


     PHONON       :     0.55s CPU         0.66s WALL


   This run was terminated on:  10:45:13  25Jan2013            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
